CID 384321

Nsc674005

Structural Information

Molecular Formula
C9H13ClN4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC(=NC)NN
InChI
InChI=1S/C9H13ClN4O2S2/c1-5-3-8(7(17)4-6(5)10)18(15,16)14-9(12-2)13-11/h3-4,17H,11H2,1-2H3,(H2,12,13,14)
InChIKey
NMVMSNZVZFUZRP-UHFFFAOYSA-N
Compound name
1-amino-3-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-2-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.01685 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02413 165.0
[M+Na]+ 331.00607 172.5
[M-H]- 307.00957 169.3
[M+NH4]+ 326.05067 180.5
[M+K]+ 346.98001 166.1
[M+H-H2O]+ 291.01411 158.8
[M+HCOO]- 353.01505 176.2
[M+CH3COO]- 367.03070 209.7
[M+Na-2H]- 328.99152 166.8
[M]+ 308.01630 167.3
[M]- 308.01740 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.